Seminars Fall 2009


Quantum simulations of materials and nano-scale processes are a fundamental research approach that have infiltrated virtually all fields of chemical and materials sciences. This seminar series will give an overview of the state-of-the-art in materials and nano-particle simulations and quantum chemistry methods as well as their applications to materials and chemistry in a broad range of thermodynamic conditions. This series will introduce students to this fast evolving field of research. It will also cross fertilize theoretical and computational inter-departmental research on campus by bringing together the faculty involved in related research areas. If appropriate, experimentalists will be invited to present their work to stimulate computational research. The vast majority of seminar speakers are UMN based researchers. It consists of one hour seminars once a week.

Date Location Speaker Title
9/11/2009 Walter Library 402 Don Truhlar
University of Minnesota, Chesmistry
Density functional theory: New developments
9/18/2009 Walter Library 402 Renata Wentzcovitch
University of Minnesota, Chemical Engineering and Materials Science
Applications of density functional theory I: thermodynamic phase boundaries of silicate minerals
9/25/2009 Walter Library 404 Traian Dumitrica
University of Minnesota, Mechanical Engineering
Understanding Nano-mechanical Response via Modeling and Simulations
10/02/2009 Walter Library 404 Ilja Siepmann
University of Minnesota, Chemistry
Structure, Solvation, and Phase Equilibria in Hydrogen-bonding Systems
10/09/2009 Walter Library 402 Jiali Gao
University of Minnesota, Chemistry
Quantum mechanical simulations of biological systems: From one electron to tens of thousands of atoms
10/16/2009 Walter Library 402 Matteo Cococcioni
University of Minnesota, Chemical Engineering and Materials Science
Extended LDA+U functional for covalent systems
10/23/2009 Walter Library 402 Chris Cramer
University of Minnesota, Chemistry
Activation of O2 and N2O by Mono- and Polynuclear Supported Metal Complexes
10/30/2009 Walter Library 402 Ellad Tadmor
University of Minnesota, Aerospace Engineering and Mechanics
A unified interpretation of stress in molecular systems
11/06/2009 Walter Library 405 Richard James
University of Minnesota, Aerospace Engineering and Mechanics
Objective molecular dynamics
11/13/2009 Walter Library 402 Ryan Elliott
University of Minnesota, Aerospace Engineering and Mechanics
A Quasicontinuum for Multilattice Crystals Exhibiting Martensitic Phase Transformations: Cascading Cauchy-Born Kinematics
11/20/2009 Walter Library 402 Koichiro Umemoto
University of Minnesota, Geophysics
Applications of density functional theory II: H2O-ice
12/04/2009 Walter Library 402 Darrin York
University of Minnesota, Chemistry
Multiscale simulations of chemical catalysis in strained electrostatic environments of RNA molecules
12/11/2009 Walter Library 402 TBA

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